MMsINC Database Search


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MMsINC code: MMs02638515

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

OC(Cc1cccnc1)c1ccccc1

InChI:

InChI=1/C13H13NO/c15-13(12-6-2-1-3-7-12)9-11-5-4-8-14-10-11/h1-8,10,13,15H,9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0718 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -1.72713	SlogP: 2.45317	Reactive groups: 0

Topological Properties
Globularity: 0.0378357	Sterimol/B1: 2.5992	Sterimol/B2: 3.39646	Sterimol/B3: 3.5835
Sterimol/B4: 3.94949	Sterimol/L: 14.1896

Surface and Volume Properties
Accessible surface: 415.874	Positive charged surface: 253.431	Negative charged surface: 162.443	Volume: 208.625
Hydrophobic surface: 367.826	Hydrophilic surface: 48.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.